(2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C24H25F2N7O4 — CID 165129599

IUPAC(2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(CO)nn4)c3C2)C(=O)N1
InChIInChI=1S/C24H25F2N7O4/c25-24(26)6-18(7-27)33(13-24)23(37)20-4-16(22(36)28-20)5-21(35)31-8-14-2-1-3-15(19(14)11-31)9-32-10-17(12-34)29-30-32/h1-3,10,16,18,20,34H,4-6,8-9,11-13H2,(H,28,36)/t16-,18-,20?/m0/s1
InChIKeyDMHYSPGOBISGLJ-WWKKGYIRSA-N
MW513.51 g/mol
LogP0.32
Rot. Bonds6

About (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 165129599) has the molecular formula C24H25F2N7O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID165129599
Molecular FormulaC24H25F2N7O4
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Name(2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)C1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(CO)nn4)c3C2)C(=O)N1
InChIInChI=1S/C24H25F2N7O4/c25-24(26)6-18(7-27)33(13-24)23(37)20-4-16(22(36)28-20)5-21(35)31-8-14-2-1-3-15(19(14)11-31)9-32-10-17(12-34)29-30-32/h1-3,10,16,18,20,34H,4-6,8-9,11-13H2,(H,28,36)/t16-,18-,20?/m0/s1
InChIKeyDMHYSPGOBISGLJ-WWKKGYIRSA-N
XLogP0.32
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 165129599) is (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)C1C[C@@H](CC(=O)N2Cc3cccc(Cn4cc(CO)nn4)c3C2)C(=O)N1.
What is the InChIKey of (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is DMHYSPGOBISGLJ-WWKKGYIRSA-N. The full InChI is InChI=1S/C24H25F2N7O4/c25-24(26)6-18(7-27)33(13-24)23(37)20-4-16(22(36)28-20)5-21(35)31-8-14-2-1-3-15(19(14)11-31)9-32-10-17(12-34)29-30-32/h1-3,10,16,18,20,34H,4-6,8-9,11-13H2,(H,28,36)/t16-,18-,20?/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 513.51 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(4S)-4-[2-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 165129599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).